Cloud computing approaches for prediction of ligand binding poses and pathways

We describe an innovative protocol for ab initio prediction of ligand crystallographic binding poses and highly effective analysis of large datasets generated for protein-ligand dynamics. We include a procedure for setup and performance of distributed molecular dynamics simulations on cloud computin...

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Detalles Bibliográficos
Autores principales: Lawrenz, Morgan, Shukla, Diwakar, Pande, Vijay S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2015
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4302315/
https://www.ncbi.nlm.nih.gov/pubmed/25608737
http://dx.doi.org/10.1038/srep07918

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4302315/
https://www.ncbi.nlm.nih.gov/pubmed/25608737
http://dx.doi.org/10.1038/srep07918

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